The present invention relates in general to discovering pathways for chemical compound synthesis. More specifically, the present invention relates to an efficient retrosynthesis analysis system and computer-implemented method for determining whether a target compound can be synthesized using known pathways for similar compounds.
Discovering pathways to create new chemical compounds plays an important role in the pharmaceutical, chemical, food, material and other industries. These pathways are conventionally discovered manually by chemists using techniques such as retrosynthetic analysis. Retrosynthetic analysis involves the transformation of a target compound into progressively simpler or commercially available precursor compounds without any assumptions regarding starting materials. Intermediate precursors known for synthesizing the target compound are initially selected and are themselves progressively transformed into even simpler precursor compounds until only simple or commercially available compounds are required. The goal of retrosynthetic analysis is the structural simplification of the target compound and the discovery of synthetic routes for synthesizing the target compound.